N-[2-(4-fluorophenyl)ethyl]-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide; acetic acid

• ChemBase ID: 185187
• Molecular Formular: C25H30FN3O5
• Molecular Mass: 471.5212032
• Monoisotopic Mass: 471.2169493
• SMILES: n12c([C@H]3CN(C(=O)CCC(=O)NCCc4ccc(F)cc4)C[C@@H](C2)C3)cccc1=O.C(=O)(O)C
• Canonical SMILES: O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)NCCc1ccc(cc1)F.CC(=O)O
• InChI: InChI=1S/C23H26FN3O3.C2H4O2/c24-19-6-4-16(5-7-19)10-11-25-21(28)8-9-22(29)26-13-17-12-18(15-26)20-2-1-3-23(30)27(20)14-17;1-2(3)4/h1-7,17-18H,8-15H2,(H,25,28);1H3,(H,3,4)/t17?,18-;/m1./s1
• InChIKey: VXOFJULNIBCTDR-MVFUPKDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; acetic acid
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide; acetic acid

Database IDs

• PubChem SID: 164241097
• PubChem CID: 44654589

CALCULATED PROPERTIES

• Acid pKa: 15.125493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7275196
• LogD (pH = 7.4): 0.7275211
• Log P: 0.7275211
• Molar Refractivity: 113.6904 cm^3
• Polarizability: 42.283283 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds